PubChemLite - Nsc-640353 (C31H25N3OS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)/C=C/C(=C/C5=CC=CC=C5)/C

InChI

InChI=1S/C31H25N3OS/c1-22(20-24-12-6-3-7-13-24)18-19-29(35)30-23(2)32-31(36-30)34-28(26-16-10-5-11-17-26)21-27(33-34)25-14-8-4-9-15-25/h3-21H,1-2H3/b19-18+,22-20+

InChIKey

FGKMUICUBCAKMJ-RFBAJPLNSA-N

Compound name

(2E,4E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-4-methyl-5-phenylpenta-2,4-dien-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	488.17912	222.3
[M+Na]+	510.16106	230.7
[M-H]-	486.16456	235.4
[M+NH4]+	505.20566	229.1
[M+K]+	526.13500	221.0
[M+H-H2O]+	470.16910	211.2
[M+HCOO]-	532.17004	237.9
[M+CH3COO]-	546.18569	230.4
[M+Na-2H]-	508.14651	215.8
[M]+	487.17129	225.7
[M]-	487.17239	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17912

222.3

[M+Na]+

510.16106

230.7

[M-H]-

486.16456

235.4

[M+NH4]+

505.20566

229.1

[M+K]+

526.13500

221.0

[M+H-H2O]+

470.16910

211.2

[M+HCOO]-

532.17004

237.9

[M+CH3COO]-

546.18569

230.4

[M+Na-2H]-

508.14651

215.8

[M]+

487.17129

225.7

[M]-

487.17239

225.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc-640353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe